3- (2-Chlorophenyl) prop-2-ynoic acid

CAT: 0926-ZAA65408-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZAA65408-01Size:50 mg

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CAS Number

24654-08-8

MDL Number

MFCD01464109

Smiles

C1=CC=C (C (=C1) C#CC (=O) O) Cl

Molecular Formula

C9H5ClO2

Molecular Weight

180.59 g/mol

Controlled

Chemical Information

3-(2-Chlorophenyl)-2-propynoic acid

CAS Number	24654-08-8
PubChem CID	32579
IUPAC Name	3-(2-chlorophenyl)prop-2-ynoic acid
Molecular Formula	C9H5ClO2
Molecular Weight	180.59
XLogP	2.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	235

SMILES

C1=CC=C(C(=C1)C#CC(=O)O)Cl

InChI

InChI=1S/C9H5ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,(H,11,12)

InChIKey

GDEUUQMXXWFQTB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24654-08-8

CID: 32579

Formula: C9H5ClO2

MW: 180.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.59
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	179.9978071
Monoisotopic Mass	179.9978071
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	235
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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PC101188-01	3- (4-Fluorophenyl) prop-2-ynoic acid
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